8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide

C29H32FN9O2 — CID 121440531

IUPAC8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(NC5CCN(C(C)=O)CC5)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C29H32FN9O2/c1-17(21-4-5-23(30)26-22(28(41)31-3)6-9-32-27(21)26)13-33-25-12-24(36-16-37-25)19-14-34-29(35-15-19)38-20-7-10-39(11-8-20)18(2)40/h4-6,9,12,14-17,20H,7-8,10-11,13H2,1-3H3,(H,31,41)(H,33,36,37)(H,34,35,38)/t17-/m1/s1
InChIKeyNXPDZAPDETXNHX-QGZVFWFLSA-N
MW557.63 g/mol
LogP3.62
Rot. Bonds8

About 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide

8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 121440531) has the molecular formula C29H32FN9O2 and a molecular weight of 557.63 g/mol. Its IUPAC name is 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
PubChem CID121440531
Molecular FormulaC29H32FN9O2
Molecular Weight557.63 g/mol
Exact Mass557.27
IUPAC Name8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(NC5CCN(C(C)=O)CC5)nc4)ncn3)ccc(F)c12
InChIInChI=1S/C29H32FN9O2/c1-17(21-4-5-23(30)26-22(28(41)31-3)6-9-32-27(21)26)13-33-25-12-24(36-16-37-25)19-14-34-29(35-15-19)38-20-7-10-39(11-8-20)18(2)40/h4-6,9,12,14-17,20H,7-8,10-11,13H2,1-3H3,(H,31,41)(H,33,36,37)(H,34,35,38)/t17-/m1/s1
InChIKeyNXPDZAPDETXNHX-QGZVFWFLSA-N
XLogP3.62
TPSA137.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (CID 121440531) is 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is CNC(=O)c1ccnc2c([C@H](C)CNc3cc(-c4cnc(NC5CCN(C(C)=O)CC5)nc4)ncn3)ccc(F)c12.
What is the InChIKey of 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is NXPDZAPDETXNHX-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H32FN9O2/c1-17(21-4-5-23(30)26-22(28(41)31-3)6-9-32-27(21)26)13-33-25-12-24(36-16-37-25)19-14-34-29(35-15-19)38-20-7-10-39(11-8-20)18(2)40/h4-6,9,12,14-17,20H,7-8,10-11,13H2,1-3H3,(H,31,41)(H,33,36,37)(H,34,35,38)/t17-/m1/s1.
What are the key properties of 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-1-[[6-[2-[(1-acetylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 121440531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).